# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/db4f8953-726f-4b58-8292-8651508b6565/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Y5C2I9 / P2_1/c (14) / materials id 29426](https://mdr.nims.go.jp/datasets/7d312cab-5a54-4fdf-97e1-7e89065585c8)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.536158280000000,     0.000000000000000,    -0.032692680000000 ] # a  - [     0.000000000000000,    17.033880979999999,     0.000000000000000 ] # b  - [    -7.258852560000000,     0.000000000000000,    11.883681250000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.069549820000000,  0.530621510000000,  0.664248430000000 ]    mass: 12.010700  - symbol: C  # 2    coordinates: [  0.875900040000000,  0.414815430000000,  0.382716360000000 ]    mass: 12.010700  - symbol: C  # 3    coordinates: [  0.875900040000000,  0.085184570000000,  0.882716360000000 ]    mass: 12.010700  - symbol: C  # 4    coordinates: [  0.124099960000000,  0.585184570000000,  0.617283640000000 ]    mass: 12.010700  - symbol: C  # 5    coordinates: [  0.069549820000000,  0.969378490000000,  0.164248430000000 ]    mass: 12.010700  - symbol: C  # 6    coordinates: [  0.930450180000000,  0.469378490000000,  0.335751570000000 ]    mass: 12.010700  - symbol: C  # 7    coordinates: [  0.930450180000000,  0.030621510000000,  0.835751570000000 ]    mass: 12.010700  - symbol: C  # 8    coordinates: [  0.124099960000000,  0.914815430000000,  0.117283640000000 ]    mass: 12.010700  - symbol: Y  # 9    coordinates: [  0.990803160000000,  0.554734830000000,  0.245588750000000 ]    mass: 88.905850  - symbol: Y  # 10    coordinates: [  0.655617870000000,  0.442055630000000,  0.195727420000000 ]    mass: 88.905850  - symbol: Y  # 11    coordinates: [  0.655617870000000,  0.057944370000000,  0.695727420000000 ]    mass: 88.905850  - symbol: Y  # 12    coordinates: [  0.344382130000000,  0.557944370000000,  0.804272580000000 ]    mass: 88.905850  - symbol: Y  # 13    coordinates: [  0.009196840000000,  0.445265170000000,  0.754411250000000 ]    mass: 88.905850  - symbol: Y  # 14    coordinates: [  0.846347440000000,  0.540741490000000,  0.465165970000000 ]    mass: 88.905850  - symbol: Y  # 15    coordinates: [  0.344382130000000,  0.942055630000000,  0.304272580000000 ]    mass: 88.905850  - symbol: Y  # 16    coordinates: [  0.009196840000000,  0.054734830000000,  0.254411250000000 ]    mass: 88.905850  - symbol: Y  # 17    coordinates: [  0.797591720000000,  0.319361380000000,  0.447478740000000 ]    mass: 88.905850  - symbol: Y  # 18    coordinates: [  0.202408280000000,  0.819361380000000,  0.052521260000000 ]    mass: 88.905850  - symbol: Y  # 19    coordinates: [  0.202408280000000,  0.680638620000000,  0.552521260000000 ]    mass: 88.905850  - symbol: Y  # 20    coordinates: [  0.797591720000000,  0.180638620000000,  0.947478740000000 ]    mass: 88.905850  - symbol: Y  # 21    coordinates: [  0.153652560000000,  0.040741490000000,  0.034834030000000 ]    mass: 88.905850  - symbol: Y  # 22    coordinates: [  0.153652560000000,  0.459258510000000,  0.534834030000000 ]    mass: 88.905850  - symbol: Y  # 23    coordinates: [  0.846347440000000,  0.959258510000000,  0.965165970000000 ]    mass: 88.905850  - symbol: Y  # 24    coordinates: [  0.015485050000000,  0.657204390000000,  0.718905190000000 ]    mass: 88.905850  - symbol: Y  # 25    coordinates: [  0.984514950000000,  0.157204390000000,  0.781094810000000 ]    mass: 88.905850  - symbol: Y  # 26    coordinates: [  0.984514950000000,  0.342795610000000,  0.281094810000000 ]    mass: 88.905850  - symbol: Y  # 27    coordinates: [  0.990803160000000,  0.945265170000000,  0.745588750000000 ]    mass: 88.905850  - symbol: Y  # 28    coordinates: [  0.015485050000000,  0.842795610000000,  0.218905190000000 ]    mass: 88.905850  - symbol: I  # 29    coordinates: [  0.681307790000000,  0.940034070000000,  0.538392770000000 ]    mass: 126.904470  - symbol: I  # 30    coordinates: [  0.495023490000000,  0.183449530000000,  0.747427620000000 ]    mass: 126.904470  - symbol: I  # 31    coordinates: [  0.495023490000000,  0.316550470000000,  0.247427620000000 ]    mass: 126.904470  - symbol: I  # 32    coordinates: [  0.504976510000000,  0.816550470000000,  0.252572380000000 ]    mass: 126.904470  - symbol: I  # 33    coordinates: [  0.899854480000000,  0.699016480000000,  0.330135110000000 ]    mass: 126.904470  - symbol: I  # 34    coordinates: [  0.100145520000000,  0.199016480000000,  0.169864890000000 ]    mass: 126.904470  - symbol: I  # 35    coordinates: [  0.100145520000000,  0.300983520000000,  0.669864890000000 ]    mass: 126.904470  - symbol: I  # 36    coordinates: [  0.899854480000000,  0.800983520000000,  0.830135110000000 ]    mass: 126.904470  - symbol: I  # 37    coordinates: [  0.095767810000000,  0.809943940000000,  0.641500280000000 ]    mass: 126.904470  - symbol: I  # 38    coordinates: [  0.904232190000000,  0.309943940000000,  0.858499720000000 ]    mass: 126.904470  - symbol: I  # 39    coordinates: [  0.904232190000000,  0.190056060000000,  0.358499720000000 ]    mass: 126.904470  - symbol: I  # 40    coordinates: [  0.095767810000000,  0.690056060000000,  0.141500280000000 ]    mass: 126.904470  - symbol: I  # 41    coordinates: [  0.710894870000000,  0.824256670000000,  0.032273030000000 ]    mass: 126.904470  - symbol: I  # 42    coordinates: [  0.289105130000000,  0.324256670000000,  0.467726970000000 ]    mass: 126.904470  - symbol: I  # 43    coordinates: [  0.289105130000000,  0.175743330000000,  0.967726970000000 ]    mass: 126.904470  - symbol: I  # 44    coordinates: [  0.710894870000000,  0.675743330000000,  0.532273030000000 ]    mass: 126.904470  - symbol: I  # 45    coordinates: [  0.473570020000000,  0.064920570000000,  0.237677280000000 ]    mass: 126.904470  - symbol: I  # 46    coordinates: [  0.526429980000000,  0.564920570000000,  0.262322720000000 ]    mass: 126.904470  - symbol: I  # 47    coordinates: [  0.526429980000000,  0.935079430000000,  0.762322720000000 ]    mass: 126.904470  - symbol: I  # 48    coordinates: [  0.473570020000000,  0.435079430000000,  0.737677280000000 ]    mass: 126.904470  - symbol: I  # 49    coordinates: [  0.504976510000000,  0.683449530000000,  0.752572380000000 ]    mass: 126.904470  - symbol: I  # 50    coordinates: [  0.093607530000000,  0.434166190000000,  0.150924660000000 ]    mass: 126.904470  - symbol: I  # 51    coordinates: [  0.093607530000000,  0.065833810000000,  0.650924660000000 ]    mass: 126.904470  - symbol: I  # 52    coordinates: [  0.906392470000000,  0.565833810000000,  0.849075340000000 ]    mass: 126.904470  - symbol: I  # 53    coordinates: [  0.306022190000000,  0.816020410000000,  0.444803600000000 ]    mass: 126.904470  - symbol: I  # 54    coordinates: [  0.693977810000000,  0.316020410000000,  0.055196400000000 ]    mass: 126.904470  - symbol: I  # 55    coordinates: [  0.693977810000000,  0.183979590000000,  0.555196400000000 ]    mass: 126.904470  - symbol: I  # 56    coordinates: [  0.306022190000000,  0.683979590000000,  0.944803600000000 ]    mass: 126.904470  - symbol: I  # 57    coordinates: [  0.318692210000000,  0.440034070000000,  0.961607230000000 ]    mass: 126.904470  - symbol: I  # 58    coordinates: [  0.318692210000000,  0.059965930000000,  0.461607230000000 ]    mass: 126.904470  - symbol: I  # 59    coordinates: [  0.681307790000000,  0.559965930000000,  0.038392770000000 ]    mass: 126.904470  - symbol: I  # 60    coordinates: [  0.308395960000000,  0.934638640000000,  0.944812830000000 ]    mass: 126.904470  - symbol: I  # 61    coordinates: [  0.691604040000000,  0.434638640000000,  0.555187170000000 ]    mass: 126.904470  - symbol: I  # 62    coordinates: [  0.691604040000000,  0.065361360000000,  0.055187170000000 ]    mass: 126.904470  - symbol: I  # 63    coordinates: [  0.308395960000000,  0.565361360000000,  0.444812830000000 ]    mass: 126.904470  - symbol: I  # 64    coordinates: [  0.906392470000000,  0.934166190000000,  0.349075340000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.095091484404660,     0.000000000000000,     0.058084279650716 ] # a*  - [     0.000000000000000,     0.058706527371779,     0.000000000000000 ] # b*  - [     0.000261602057895,     0.000000000000000,     0.084308802103528 ] # c*unit_cell:  lattice:  - [    10.536158280000000,     0.000000000000000,    -0.032692680000000 ] # a  - [     0.000000000000000,    17.033880979999999,     0.000000000000000 ] # b  - [    -7.258852560000000,     0.000000000000000,    11.883681250000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.069549820000000,  0.530621510000000,  0.664248430000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 2    coordinates: [  0.875900040000000,  0.414815430000000,  0.382716360000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 3    coordinates: [  0.875900040000000,  0.085184570000000,  0.882716360000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 4    coordinates: [  0.124099960000000,  0.585184570000000,  0.617283640000000 ]    mass: 12.010700    reduced_to: 4  - symbol: C  # 5    coordinates: [  0.069549820000000,  0.969378490000000,  0.164248430000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 6    coordinates: [  0.930450180000000,  0.469378490000000,  0.335751570000000 ]    mass: 12.010700    reduced_to: 6  - symbol: C  # 7    coordinates: [  0.930450180000000,  0.030621510000000,  0.835751570000000 ]    mass: 12.010700    reduced_to: 7  - symbol: C  # 8    coordinates: [  0.124099960000000,  0.914815430000000,  0.117283640000000 ]    mass: 12.010700    reduced_to: 8  - symbol: Y  # 9    coordinates: [  0.990803160000000,  0.554734830000000,  0.245588750000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 10    coordinates: [  0.655617870000000,  0.442055630000000,  0.195727420000000 ]    mass: 88.905850    reduced_to: 10  - symbol: Y  # 11    coordinates: [  0.655617870000000,  0.057944370000000,  0.695727420000000 ]    mass: 88.905850    reduced_to: 11  - symbol: Y  # 12    coordinates: [  0.344382130000000,  0.557944370000000,  0.804272580000000 ]    mass: 88.905850    reduced_to: 12  - symbol: Y  # 13    coordinates: [  0.009196840000000,  0.445265170000000,  0.754411250000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 14    coordinates: [  0.846347440000000,  0.540741490000000,  0.465165970000000 ]    mass: 88.905850    reduced_to: 14  - symbol: Y  # 15    coordinates: [  0.344382130000000,  0.942055630000000,  0.304272580000000 ]    mass: 88.905850    reduced_to: 15  - symbol: Y  # 16    coordinates: [  0.009196840000000,  0.054734830000000,  0.254411250000000 ]    mass: 88.905850    reduced_to: 16  - symbol: Y  # 17    coordinates: [  0.797591720000000,  0.319361380000000,  0.447478740000000 ]    mass: 88.905850    reduced_to: 17  - symbol: Y  # 18    coordinates: [  0.202408280000000,  0.819361380000000,  0.052521260000000 ]    mass: 88.905850    reduced_to: 18  - symbol: Y  # 19    coordinates: [  0.202408280000000,  0.680638620000000,  0.552521260000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 20    coordinates: [  0.797591720000000,  0.180638620000000,  0.947478740000000 ]    mass: 88.905850    reduced_to: 20  - symbol: Y  # 21    coordinates: [  0.153652560000000,  0.040741490000000,  0.034834030000000 ]    mass: 88.905850    reduced_to: 21  - symbol: Y  # 22    coordinates: [  0.153652560000000,  0.459258510000000,  0.534834030000000 ]    mass: 88.905850    reduced_to: 22  - symbol: Y  # 23    coordinates: [  0.846347440000000,  0.959258510000000,  0.965165970000000 ]    mass: 88.905850    reduced_to: 23  - symbol: Y  # 24    coordinates: [  0.015485050000000,  0.657204390000000,  0.718905190000000 ]    mass: 88.905850    reduced_to: 24  - symbol: Y  # 25    coordinates: [  0.984514950000000,  0.157204390000000,  0.781094810000000 ]    mass: 88.905850    reduced_to: 25  - symbol: Y  # 26    coordinates: [  0.984514950000000,  0.342795610000000,  0.281094810000000 ]    mass: 88.905850    reduced_to: 26  - symbol: Y  # 27    coordinates: [  0.990803160000000,  0.945265170000000,  0.745588750000000 ]    mass: 88.905850    reduced_to: 27  - symbol: Y  # 28    coordinates: [  0.015485050000000,  0.842795610000000,  0.218905190000000 ]    mass: 88.905850    reduced_to: 28  - symbol: I  # 29    coordinates: [  0.681307790000000,  0.940034070000000,  0.538392770000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 30    coordinates: [  0.495023490000000,  0.183449530000000,  0.747427620000000 ]    mass: 126.904470    reduced_to: 30  - symbol: I  # 31    coordinates: [  0.495023490000000,  0.316550470000000,  0.247427620000000 ]    mass: 126.904470    reduced_to: 31  - symbol: I  # 32    coordinates: [  0.504976510000000,  0.816550470000000,  0.252572380000000 ]    mass: 126.904470    reduced_to: 32  - symbol: I  # 33    coordinates: [  0.899854480000000,  0.699016480000000,  0.330135110000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 34    coordinates: [  0.100145520000000,  0.199016480000000,  0.169864890000000 ]    mass: 126.904470    reduced_to: 34  - symbol: I  # 35    coordinates: [  0.100145520000000,  0.300983520000000,  0.669864890000000 ]    mass: 126.904470    reduced_to: 35  - symbol: I  # 36    coordinates: [  0.899854480000000,  0.800983520000000,  0.830135110000000 ]    mass: 126.904470    reduced_to: 36  - symbol: I  # 37    coordinates: [  0.095767810000000,  0.809943940000000,  0.641500280000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 38    coordinates: [  0.904232190000000,  0.309943940000000,  0.858499720000000 ]    mass: 126.904470    reduced_to: 38  - symbol: I  # 39    coordinates: [  0.904232190000000,  0.190056060000000,  0.358499720000000 ]    mass: 126.904470    reduced_to: 39  - symbol: I  # 40    coordinates: [  0.095767810000000,  0.690056060000000,  0.141500280000000 ]    mass: 126.904470    reduced_to: 40  - symbol: I  # 41    coordinates: [  0.710894870000000,  0.824256670000000,  0.032273030000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 42    coordinates: [  0.289105130000000,  0.324256670000000,  0.467726970000000 ]    mass: 126.904470    reduced_to: 42  - symbol: I  # 43    coordinates: [  0.289105130000000,  0.175743330000000,  0.967726970000000 ]    mass: 126.904470    reduced_to: 43  - symbol: I  # 44    coordinates: [  0.710894870000000,  0.675743330000000,  0.532273030000000 ]    mass: 126.904470    reduced_to: 44  - symbol: I  # 45    coordinates: [  0.473570020000000,  0.064920570000000,  0.237677280000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 46    coordinates: [  0.526429980000000,  0.564920570000000,  0.262322720000000 ]    mass: 126.904470    reduced_to: 46  - symbol: I  # 47    coordinates: [  0.526429980000000,  0.935079430000000,  0.762322720000000 ]    mass: 126.904470    reduced_to: 47  - symbol: I  # 48    coordinates: [  0.473570020000000,  0.435079430000000,  0.737677280000000 ]    mass: 126.904470    reduced_to: 48  - symbol: I  # 49    coordinates: [  0.504976510000000,  0.683449530000000,  0.752572380000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 50    coordinates: [  0.093607530000000,  0.434166190000000,  0.150924660000000 ]    mass: 126.904470    reduced_to: 50  - symbol: I  # 51    coordinates: [  0.093607530000000,  0.065833810000000,  0.650924660000000 ]    mass: 126.904470    reduced_to: 51  - symbol: I  # 52    coordinates: [  0.906392470000000,  0.565833810000000,  0.849075340000000 ]    mass: 126.904470    reduced_to: 52  - symbol: I  # 53    coordinates: [  0.306022190000000,  0.816020410000000,  0.444803600000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 54    coordinates: [  0.693977810000000,  0.316020410000000,  0.055196400000000 ]    mass: 126.904470    reduced_to: 54  - symbol: I  # 55    coordinates: [  0.693977810000000,  0.183979590000000,  0.555196400000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 56    coordinates: [  0.306022190000000,  0.683979590000000,  0.944803600000000 ]    mass: 126.904470    reduced_to: 56  - symbol: I  # 57    coordinates: [  0.318692210000000,  0.440034070000000,  0.961607230000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 58    coordinates: [  0.318692210000000,  0.059965930000000,  0.461607230000000 ]    mass: 126.904470    reduced_to: 58  - symbol: I  # 59    coordinates: [  0.681307790000000,  0.559965930000000,  0.038392770000000 ]    mass: 126.904470    reduced_to: 59  - symbol: I  # 60    coordinates: [  0.308395960000000,  0.934638640000000,  0.944812830000000 ]    mass: 126.904470    reduced_to: 60  - symbol: I  # 61    coordinates: [  0.691604040000000,  0.434638640000000,  0.555187170000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 62    coordinates: [  0.691604040000000,  0.065361360000000,  0.055187170000000 ]    mass: 126.904470    reduced_to: 62  - symbol: I  # 63    coordinates: [  0.308395960000000,  0.565361360000000,  0.444812830000000 ]    mass: 126.904470    reduced_to: 63  - symbol: I  # 64    coordinates: [  0.906392470000000,  0.934166190000000,  0.349075340000000 ]    mass: 126.904470    reduced_to: 64supercell:  lattice:  - [    21.072316560000001,     0.000000000000000,    -0.065385360000000 ] # a  - [     0.000000000000000,    17.033880979999999,     0.000000000000000 ] # b  - [    -7.258852560000000,     0.000000000000000,    11.883681250000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.034774910000000,  0.530621510000000,  0.664248430000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 2    coordinates: [  0.534774910000000,  0.530621510000000,  0.664248430000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 3    coordinates: [  0.437950020000000,  0.414815430000000,  0.382716360000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 4    coordinates: [  0.937950020000000,  0.414815430000000,  0.382716360000000 ]    mass: 12.010700    reduced_to: 3  - 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